ChemSpider 2D Image | 6-(Acryloyloxy)hexyl N,N-diethyl-beta-alaninate | C16H29NO4

6-(Acryloyloxy)hexyl N,N-diethyl-β-alaninate

  • Molecular FormulaC16H29NO4
  • Average mass299.406 Da
  • Monoisotopic mass299.209656 Da
  • ChemSpider ID145669

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

277-352-9 [EINECS]
6-((1-Oxoallyl)oxy)hexyl N,N-diethyl-β-alaninate
6-((3-(Diethylamino)propionyl)oxy)hexyl 2-propenoate
6-(Acryloyloxy)hexyl N,N-diethyl-β-alaninate [ACD/IUPAC Name]
6-(Acryloyloxy)hexyl-N,N-diethyl-β-alaninat [German] [ACD/IUPAC Name]
73287-53-3 [RN]
N,N-Diethyl-β-alanine 6-[(1-oxo-2-propen-1-yl)oxy]hexyl ester
N,N-Diéthyl-β-alaninate de 6-(acryloyloxy)hexyle [French] [ACD/IUPAC Name]
β-Alanine, N,N-diethyl-, 6-((1-oxo-2-propenyl)oxy)hexyl ester
β-Alanine, N,N-diethyl-, 6-[(1-oxo-2-propen-1-yl)oxy]hexyl ester [ACD/Index Name]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 378.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.7±23.7 °C
Index of Refraction: 1.463
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 9.27
Polar Surface Area: 56 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 302.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000323  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  156.4
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.626 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   6.89E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9376
   Biowin6 (MITI Non-Linear Model):   0.9132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0149
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0431 Pa (0.000323 mm Hg)
  Log Koa (Koawin est  ): 10.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-005 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00251 
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2805 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1050
      Log Koc:  3.021 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.010E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.431  days   
  Kb Half-Life at pH 7:       3.133  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.921 (BCF = 83.28)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.47E+007  hours   (6.127E+005 days)
    Half-Life from Model Lake : 1.604E+008  hours   (6.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000512        2.23         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.676           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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